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CHEMDIV-ZINC02487741

 MMsINC code: MMs00880999
Type: Neutral
Formula: C14H23NO3S
SMILES:   S(CCC(NC=1CC(CC(=O)C=1)(C)C)C(O)=O)CC
InChI:   InChI=1/C14H23NO3S/c1-4-19-6-5-12(13(17)18)15-10-7-11(16)9-14(2,3)8-10/h7,12,15H,4-6,8-9H2,1-3H3,(H,17,18)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=66.1701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.408 g/mol  logS: -2.92179  SlogP: 2.4454  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0935813  Sterimol/B1: 2.48682  Sterimol/B2: 3.31717  Sterimol/B3: 4.15638
  Sterimol/B4: 8.52438  Sterimol/L: 14.3795 
 
 Surface and Volume Properties
  Accessible surface: 543.173  Positive charged surface: 357.047  Negative charged surface: 186.126  Volume: 281.5
  Hydrophobic surface: 317.666  Hydrophilic surface: 225.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00881000
CHEMDIV-ZINC02487741